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HL: Fachverband Halbleiterphysik

HL 58: Focus Session: Copper oxide semiconductors – An attractive material for photovoltaics?

HL 58.6: Vortrag

Mittwoch, 13. März 2013, 17:45–18:00, H13

Band Structure and Optical Properties of Copper Oxide Compounds from First Principles — •Markus Heinemann and Christian Heiliger — I. Physikalisches Institut, Justus-Liebig-Universität Gießen, Germany

Prospective applications in the fields of optoelectronics and solar technology raise the interest in the p-type semiconductors cuprous oxide (Cu2O), cupric oxide (CuO), and paramelaconite (Cu4O3) and demand a profound knowledge of the electronic and optical properties of these materials. While the electronic and optical properties of Cu2O are well investigated theoretically, there are only a few studies on the remaining two compouds where traditional methods within density functional theory (DFT) fail to describe the semiconducting state [1]. We present the results of our first principles DFT calculations of the band structure for all three compounds using ab initio methods beyond the LDA. We compare the DFT+U approach to hybrid functionals and quasiparticle calculations within the framework of the GW approximation. Further we assess the optical properties of the three copper oxide phases by calculating the dielectric function.

[1] B. K. Meyer, A. Polity, D. Reppin, M. Becker, P. Hering, P. J. Klar, Th. Sander, C. Reindl, J. Benz, M. Eickhoff, C. Heiliger, M. Heinemann, J. Blasing, A. Krost, S. Shokovets, C. Müller, and C. Ronning, Phys. Status Solidi B, 249: 1487-1509 (2012)